The first euroSAMPL <https://gitlab.tu-dortmund.de/kast_ccb/eurosampl/challenge> challenge, organized by Stefan Kast, Ricardo Mata, and Paul Czodrowski, was established to continue the SAMPL (Statistical Assessment of Modeling of Proteins and Ligands) challenge series with a focus on aqueous pKa value prediction combined with a peer evaluation of submissions concerning FAIR criteria as well as reproducibility.
A detailed overview and analysis of results was recently published as “Hot Paper” <https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=cp&themeid=61a8f5f8-0d80-42d3-b774-04855f6a9ec3> in the journal Phys. Chem. Chem. Phys. as part of the Themed Collection “The SAMPL Challenges” <https://pubs.rsc.org/en/journals/articlecollectionlanding?sercode=cp&themeid=d08cdf4d-b703-4536-9d66-5cb40078cac4>, including front page cover image <https://pubs.rsc.org/en/journals/journalissues/cp#!issueid=cp027036&type=current&issnprint=1463-9076>.
Full reference:
N. Tielker, M. Lim, P. Kibies, J. Gretz, B. Hein-Janke, C. Chodun, R. A. Mata, P. Czodrowski, S. M. Kast, The euroSAMPL1 pKa blind prediction and reproducible research data management challenge, Phys. Chem. Chem. Phys., 2025, 27, 18855-18869.
https://doi.org/10.1039/D5CP01448D
https://doi.org/10.22000/dfqzn3tat216pyzy (RADAR4Chem)
The next euroSAMPL challenge round will open soon, this time on the more involved task of predicting the full set of “micro”-pKa values connecting all 2n microstates of complex molecules with n protonatable groups. Besides allowing for calculations with a wide variety of computational methods the problem encompasses the FAIR documentation of workflows leading to predictions of different experimental observables derived from micro-pKa data such as group-specific pKa values and titration curves.
